Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom0.080 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.080 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density2.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSi |
Band Gap1.340 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinI43m [217] |
HallI 4 2 3 |
Point Group43m |
Crystal Systemcubic |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 176.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 144.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 204.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 102.0 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 176.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 204.1 |
C (mp-66) | <1 0 0> | <1 0 0> | 102.0 |
C (mp-66) | <1 1 0> | <1 1 0> | 144.3 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 144.3 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 102.0 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 176.7 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 176.7 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 144.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
146 | 46 | 46 | 0 | 0 | 0 |
46 | 146 | 46 | 0 | 0 | 0 |
46 | 46 | 146 | 0 | 0 | 0 |
0 | 0 | 0 | 45 | 0 | 0 |
0 | 0 | 0 | 0 | 45 | 0 |
0 | 0 | 0 | 0 | 0 | 45 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8 | -1.9 | -1.9 | 0 | 0 | 0 |
-1.9 | 8 | -1.9 | 0 | 0 | 0 |
-1.9 | -1.9 | 8 | 0 | 0 | 0 |
0 | 0 | 0 | 22 | 0 | 0 |
0 | 0 | 0 | 0 | 22 | 0 |
0 | 0 | 0 | 0 | 0 | 22 |
Shear Modulus GV47 GPa |
Bulk Modulus KV79 GPa |
Shear Modulus GR47 GPa |
Bulk Modulus KR79 GPa |
Shear Modulus GVRH47 GPa |
Bulk Modulus KVRH79 GPa |
Elastic Anisotropy0.01 |
Poisson's Ratio0.25 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00192 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00192 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00192 |
Piezoelectric Modulus ‖eij‖max0.00192 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
12.04 | 0.00 | 0.00 |
0.00 | 12.04 | 0.00 |
0.00 | 0.00 | 12.04 |
Dielectric Tensor εij (total) |
||
---|---|---|
12.13 | 0.00 | 0.00 |
0.00 | 12.13 | 0.00 |
0.00 | 0.00 | 12.13 |
Polycrystalline dielectric constant
εpoly∞
12.04
|
Polycrystalline dielectric constant
εpoly
12.13
|
Refractive Index n3.47 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CuAsSe (mp-574367) | 0.3837 | 0.005 | 3 |
CuAsS (mp-5305) | 0.3989 | 0.000 | 3 |
LiCrN2 (mp-1029395) | 0.4113 | 0.020 | 3 |
MgSiN2 (mp-15701) | 0.4268 | 0.029 | 3 |
BeZnO2 (mp-550433) | 0.4059 | 0.049 | 3 |
Li2AlVO4 (mp-770183) | 0.4591 | 0.153 | 4 |
Li2CuSiO4 (mp-758498) | 0.4512 | 0.072 | 4 |
Li2AlCoO4 (mp-769769) | 0.4521 | 0.060 | 4 |
Li2FeSiO4 (mp-762566) | 0.4438 | 0.011 | 4 |
Na2CdSnS4 (mp-561075) | 0.4284 | 0.000 | 4 |
ZnP2 (mp-2782) | 0.5133 | 0.000 | 2 |
ZnP2 (mp-680550) | 0.5082 | 0.190 | 2 |
ZnP2 (mp-11025) | 0.5140 | 0.000 | 2 |
ZnP2 (mp-1392) | 0.5088 | 0.004 | 2 |
BC5 (mp-1077125) | 0.4900 | 0.241 | 2 |
Si (mp-1079297) | 0.5681 | 0.072 | 1 |
Si (mp-16220) | 0.6298 | 0.338 | 1 |
C (mp-1078845) | 0.5341 | 0.266 | 1 |
C (mp-1080826) | 0.5359 | 0.299 | 1 |
Si (mp-1095269) | 0.5514 | 0.094 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si |
Final Energy/Atom-5.3437 eV |
Corrected Energy-122.9045 eV
-122.9045 eV = -122.9045 eV (uncorrected energy)
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)